CID 6480931

Chembl190558

Structural Information

Molecular Formula
C23H26N2O4
SMILES
CN(C)C(=O)CN1C2=C(C=CC(=C2)C(=O)O)C(=C1C3=COC=C3)C4CCCCC4
InChI
InChI=1S/C23H26N2O4/c1-24(2)20(26)13-25-19-12-16(23(27)28)8-9-18(19)21(15-6-4-3-5-7-15)22(25)17-10-11-29-14-17/h8-12,14-15H,3-7,13H2,1-2H3,(H,27,28)
InChIKey
WMWCGYUJKNEVBP-UHFFFAOYSA-N
Compound name
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(furan-3-yl)indole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

394.18927 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.19655 194.8
[M+Na]+ 417.17849 199.5
[M-H]- 393.18199 205.1
[M+NH4]+ 412.22309 207.0
[M+K]+ 433.15243 197.2
[M+H-H2O]+ 377.18653 186.8
[M+HCOO]- 439.18747 212.7
[M+CH3COO]- 453.20312 224.4
[M+Na-2H]- 415.16394 191.2
[M]+ 394.18872 196.4
[M]- 394.18982 196.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe